data_4PB # _chem_comp.id 4PB _chem_comp.name N-HYDROXY-4-PHOSPHONO-BUTANAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAI _chem_comp.formula "C4 H8 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 181.084 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TSI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 4PB C1 C1 C 0 1 N N N 36.257 30.876 19.453 2.646 0.033 0.000 C1 4PB 1 4PB C2 C2 C 0 1 N N N 36.136 31.116 20.933 1.436 0.931 0.000 C2 4PB 2 4PB C3 C3 C 0 1 N N N 35.051 30.126 21.356 0.167 0.077 0.000 C3 4PB 3 4PB C4 C4 C 0 1 N N N 34.802 29.953 22.871 -1.062 0.988 0.000 C4 4PB 4 4PB N N N 0 1 N N N 35.627 31.756 18.679 3.883 0.569 0.000 N 4PB 5 4PB O1 O1 O 0 1 N N N 36.898 29.915 19.044 2.507 -1.172 0.000 O1 4PB 6 4PB ON ON O 0 1 N N N 35.640 31.705 17.276 5.020 -0.275 0.000 ON 4PB 7 4PB P P P 0 1 N N N 33.335 28.966 23.236 -2.574 -0.030 0.000 P 4PB 8 4PB O1P O1P O 0 1 N N N 33.456 28.538 24.708 -2.659 -0.839 1.339 O1P 4PB 9 4PB O2P O2P O -1 1 N N N 32.070 29.811 23.037 -3.829 0.899 -0.129 O2P 4PB 10 4PB O3P O3P O -1 1 N N N 33.202 27.720 22.342 -2.534 -1.024 -1.210 O3P 4PB 11 4PB H21 1H2 H 0 1 N N N 37.092 31.026 21.498 1.450 1.560 0.890 H21 4PB 12 4PB H22 2H2 H 0 1 N N N 35.935 32.175 21.217 1.450 1.560 -0.890 H22 4PB 13 4PB H31 1H3 H 0 1 N N N 34.092 30.389 20.851 0.152 -0.552 -0.890 H31 4PB 14 4PB H32 2H3 H 0 1 N N N 35.259 29.130 20.899 0.152 -0.552 0.890 H32 4PB 15 4PB H41 1H4 H 0 1 N N N 35.701 29.531 23.376 -1.048 1.618 0.890 H41 4PB 16 4PB H42 2H4 H 0 1 N N N 34.753 30.942 23.382 -1.048 1.618 -0.890 H42 4PB 17 4PB HN HN H 0 1 N N N 35.120 32.489 19.174 3.994 1.533 0.000 HN 4PB 18 4PB HON HON H 0 1 N N N 35.190 32.333 16.723 5.796 0.302 0.000 HON 4PB 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 4PB C1 C2 SING N N 1 4PB C1 N SING N N 2 4PB C1 O1 DOUB N N 3 4PB C2 C3 SING N N 4 4PB C2 H21 SING N N 5 4PB C2 H22 SING N N 6 4PB C3 C4 SING N N 7 4PB C3 H31 SING N N 8 4PB C3 H32 SING N N 9 4PB C4 P SING N N 10 4PB C4 H41 SING N N 11 4PB C4 H42 SING N N 12 4PB N ON SING N N 13 4PB N HN SING N N 14 4PB ON HON SING N N 15 4PB P O1P DOUB N N 16 4PB P O2P SING N N 17 4PB P O3P SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 4PB SMILES ACDLabs 10.04 "[O-]P([O-])(=O)CCCC(=O)NO" 4PB SMILES_CANONICAL CACTVS 3.341 "ONC(=O)CCC[P]([O-])([O-])=O" 4PB SMILES CACTVS 3.341 "ONC(=O)CCC[P]([O-])([O-])=O" 4PB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)NO)CP(=O)([O-])[O-]" 4PB SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)NO)CP(=O)([O-])[O-]" 4PB InChI InChI 1.03 "InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/p-2" 4PB InChIKey InChI 1.03 AKXSFRVADDCWTF-UHFFFAOYSA-L # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 4PB "SYSTEMATIC NAME" ACDLabs 10.04 "[4-(hydroxyamino)-4-oxobutyl]phosphonate" 4PB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-hydroxy-4-phosphonato-butanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PB "Create component" 1999-07-08 RCSB 4PB "Modify descriptor" 2011-06-04 RCSB #